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ID: ALA1523661
Max Phase: Preclinical
Molecular Formula: C15H15N3OS2
Molecular Weight: 317.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc2sc3c(O)nc(S)nc3c2c2c1CCC2
Standard InChI: InChI=1S/C15H15N3OS2/c1-6(2)10-8-5-3-4-7(8)9-11-12(21-14(9)16-10)13(19)18-15(20)17-11/h6H,3-5H2,1-2H3,(H2,17,18,19,20)
Standard InChI Key: YJHAKBFQXQBSNZ-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Microtubule-associated protein tau 95507 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 749 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 749 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 749 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 317.44 | Molecular Weight (Monoisotopic): 317.0657 | AlogP: 3.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.52 | CX Basic pKa: 0.98 | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):